methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate

C12H14N4O4S — CID 13091651

IUPACmethyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CCCSc2nnnn2C)o1
InChIInChI=1S/C12H14N4O4S/c1-16-12(13-14-15-16)21-7-3-4-8(17)9-5-6-10(20-9)11(18)19-2/h5-6H,3-4,7H2,1-2H3
InChIKeyWLPWNYANYOCRIJ-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.34
Rot. Bonds7

About methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate

methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate (PubChem CID 13091651) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate
PubChem CID13091651
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Namemethyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CCCSc2nnnn2C)o1
InChIInChI=1S/C12H14N4O4S/c1-16-12(13-14-15-16)21-7-3-4-8(17)9-5-6-10(20-9)11(18)19-2/h5-6H,3-4,7H2,1-2H3
InChIKeyWLPWNYANYOCRIJ-UHFFFAOYSA-N
XLogP1.34
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate (CID 13091651) is methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate is COC(=O)c1ccc(C(=O)CCCSc2nnnn2C)o1.
What is the InChIKey of methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate?
The InChIKey is WLPWNYANYOCRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-16-12(13-14-15-16)21-7-3-4-8(17)9-5-6-10(20-9)11(18)19-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate?
methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylate is sourced from PubChem (CID 13091651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).